11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione

C25H29Cl3O6 — CID 163111675

IUPAC11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
SMILESCC1Cc2c3c(c(Cl)c(O)c2C(=O)O1)OC1(C)C(O)CC2C(C)(C)C(=O)C(Cl)C(Cl)C2(C)C1C3
InChIInChI=1S/C25H29Cl3O6/c1-9-6-10-11-7-13-24(4)12(23(2,3)21(31)17(27)20(24)28)8-14(29)25(13,5)34-19(11)16(26)18(30)15(10)22(32)33-9/h9,12-14,17,20,29-30H,6-8H2,1-5H3
InChIKeyNRHSHMGYZPIQPR-UHFFFAOYSA-N
MW531.86 g/mol
LogP4.67
Rot. Bonds

About 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione

11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione (PubChem CID 163111675) has the molecular formula C25H29Cl3O6 and a molecular weight of 531.86 g/mol. Its IUPAC name is 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione.

Molecular Properties

Compound Name11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
PubChem CID163111675
Molecular FormulaC25H29Cl3O6
Molecular Weight531.86 g/mol
Exact Mass530.10
IUPAC Name11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
SMILESCC1Cc2c3c(c(Cl)c(O)c2C(=O)O1)OC1(C)C(O)CC2C(C)(C)C(=O)C(Cl)C(Cl)C2(C)C1C3
InChIInChI=1S/C25H29Cl3O6/c1-9-6-10-11-7-13-24(4)12(23(2,3)21(31)17(27)20(24)28)8-14(29)25(13,5)34-19(11)16(26)18(30)15(10)22(32)33-9/h9,12-14,17,20,29-30H,6-8H2,1-5H3
InChIKeyNRHSHMGYZPIQPR-UHFFFAOYSA-N
XLogP4.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.86
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
The IUPAC name of 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione (CID 163111675) is 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione.
What is the SMILES notation for 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
The canonical SMILES for 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione is CC1Cc2c3c(c(Cl)c(O)c2C(=O)O1)OC1(C)C(O)CC2C(C)(C)C(=O)C(Cl)C(Cl)C2(C)C1C3.
What is the InChIKey of 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
The InChIKey is NRHSHMGYZPIQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3O6/c1-9-6-10-11-7-13-24(4)12(23(2,3)21(31)17(27)20(24)28)8-14(29)25(13,5)34-19(11)16(26)18(30)15(10)22(32)33-9/h9,12-14,17,20,29-30H,6-8H2,1-5H3.
What are the key properties of 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione?
11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione has a molecular weight of 531.86 g/mol, XLogP of 4.67, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione is sourced from PubChem (CID 163111675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).